70111638 -OEChem-04192403063D 51 54 0 0 0 0 0 0 0999 V2000 -3.9570 3.3062 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -0.8182 0.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 -2.0522 -1.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -1.4197 -0.3526 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 0.0619 0.9511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -3.6173 0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 2.6095 -0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 -2.2361 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 -2.9679 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 -1.2351 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 0.4537 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 0.0848 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 0.9824 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 -1.7656 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 1.0099 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6378 -1.6300 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -2.3791 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -1.0050 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 1.1654 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6089 0.6151 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 -0.7048 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 2.2979 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 -3.0007 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 2.3863 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 2.4732 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 3.0313 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 -3.8957 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 3.9153 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 4.3347 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -1.7251 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -2.9696 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 -3.5057 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -3.7141 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 0.3758 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -1.1529 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 -2.6559 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 -1.9095 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 0.7716 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 1.3191 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7273 -1.0127 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 2.7405 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 -3.3198 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 3.0667 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 4.0505 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -4.8919 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 1.8252 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 3.8650 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 4.6402 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 5.3139 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 3.6134 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 4.4009 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 14 2 0 0 0 0 4 17 1 0 0 0 0 5 13 1 0 0 0 0 5 18 2 0 0 0 0 6 17 2 0 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 28 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 22 2 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 15 24 1 0 0 0 0 16 21 2 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 70111638 > 1.4 > 1 6 31 75 52 37 94 83 64 19 57 63 4 92 62 90 72 98 18 95 88 43 36 81 24 28 11 47 76 67 79 25 44 9 91 29 30 15 93 48 21 23 50 55 10 51 60 7 3 70 49 5 27 69 89 54 66 73 39 82 58 85 96 56 61 13 97 78 42 68 41 14 22 46 16 77 17 45 86 40 84 20 34 74 33 32 2 8 35 87 53 80 59 65 26 12 38 71 > 41 1 -0.57 10 -0.14 11 -0.15 12 -0.15 13 0.23 14 0.29 15 0.09 16 -0.15 17 0.72 18 0.04 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 -0.15 26 -0.15 27 0.16 28 0.3 3 -0.87 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 5 -0.57 6 -0.62 7 -0.73 8 0.14 9 0.37 > 8 > 9 1 1 acceptor 1 3 donor 1 7 donor 3 2 5 18 cation 4 3 4 6 17 cation 5 2 5 11 13 18 rings 6 10 12 15 16 20 21 rings 6 11 13 19 22 25 26 rings 6 4 6 14 17 23 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 042DD19600000001 > 76.4395 > 45.779 > 10670039 82 18410863165858641212 1100329 8 17905896129726646277 11513181 2 17843957048856769343 12422481 6 17979888568299281930 12788726 201 18196659712002109316 12978246 48 18410571777575392225 13583140 156 17823410492675765695 13773456 30 17831279624065167685 14394314 77 18339927142427817145 14765038 42 18056499441191773385 14784336 7 17835502096513051007 14840074 17 18341064011775312921 14950920 106 17894629232087009483 15001296 14 18263364861555043900 15475509 8 18411991235347064438 20739085 24 17894912945110426734 20764821 26 18269820068631229520 21864079 5 18270114604925240615 245318 6 17678750152784573102 338550 245 18408888430037752484 373842 8 18336263423712695045 38570 142 17751662059374139788 392239 28 18188782755093318995 437795 70 18055385606464958612 437795 96 17970900064367202253 463206 1 18266744760462338297 469060 322 18267878353183460627 474 4 18334850662486881086 474144 1 17896622745494658829 5047190 69 18056189414201264224 5081480 168 16984927262823340623 6036956 94 18335985363293663629 6371009 1 18266156474654878874 6608658 132 18127684052998448863 6700243 42 16978464716249823390 9543594 6 18267307534601324668 > 561.05 11.62 5.9 1.25 1.07 2 -0.07 3.01 2.64 -0.34 0.04 -0.62 -0.27 -2.49 > 1224.193 > 304.5 > 2 5 10 $$$$